1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea

C21H32N4O — CID 55793464

IUPAC1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea
SMILESCC(NC(=O)NCC(C(C)C)N1CCCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C21H32N4O/c1-16(2)20(25-12-6-4-5-7-13-25)15-23-21(26)24-17(3)19-10-8-18(14-22)9-11-19/h8-11,16-17,20H,4-7,12-13,15H2,1-3H3,(H2,23,24,26)
InChIKeyQCCMYQMELDIGGY-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.82
Rot. Bonds6

About 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea

1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea (PubChem CID 55793464) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea
PubChem CID55793464
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea
SMILESCC(NC(=O)NCC(C(C)C)N1CCCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C21H32N4O/c1-16(2)20(25-12-6-4-5-7-13-25)15-23-21(26)24-17(3)19-10-8-18(14-22)9-11-19/h8-11,16-17,20H,4-7,12-13,15H2,1-3H3,(H2,23,24,26)
InChIKeyQCCMYQMELDIGGY-UHFFFAOYSA-N
XLogP3.82
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]urea
CID 38309492
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389003
4-cyano-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47026894
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea
CID 38290514
N-[1-(4-cyanophenyl)ethyl]-2-methylpiperidine-1-carboxamide
CID 47254048
1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050726
1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050725
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110895654
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
1-cyclohexyl-3-(3-methyl-2-piperidin-1-ylbutyl)urea
CID 110402862

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea?
The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea (CID 55793464) is 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea.
What is the SMILES notation for 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea?
The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea is CC(NC(=O)NCC(C(C)C)N1CCCCCC1)c1ccc(C#N)cc1.
What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea?
The InChIKey is QCCMYQMELDIGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-16(2)20(25-12-6-4-5-7-13-25)15-23-21(26)24-17(3)19-10-8-18(14-22)9-11-19/h8-11,16-17,20H,4-7,12-13,15H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea?
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea has a molecular weight of 356.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[1-(4-cyanophenyl)ethyl]urea is sourced from PubChem (CID 55793464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).